(2S)-6-bromo-N-(2-ethoxyphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

C21H19BrN2O3 — CID 92879001

IUPAC(2S)-6-bromo-N-(2-ethoxyphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
SMILESCCOc1ccccc1NC(=O)c1cn2c3c(cc(Br)cc3c1=O)C[C@@H]2C
InChIInChI=1S/C21H19BrN2O3/c1-3-27-18-7-5-4-6-17(18)23-21(26)16-11-24-12(2)8-13-9-14(22)10-15(19(13)24)20(16)25/h4-7,9-12H,3,8H2,1-2H3,(H,23,26)/t12-/m0/s1
InChIKeyNBBFZFISLGUQHN-LBPRGKRZSA-N
MW427.30 g/mol
LogP4.53
Rot. Bonds4

About (2S)-6-bromo-N-(2-ethoxyphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

(2S)-6-bromo-N-(2-ethoxyphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide (PubChem CID 92879001) has the molecular formula C21H19BrN2O3 and a molecular weight of 427.30 g/mol. Its IUPAC name is (2S)-6-bromo-N-(2-ethoxyphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide.

Molecular Properties

Compound Name(2S)-6-bromo-N-(2-ethoxyphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
PubChem CID92879001
Molecular FormulaC21H19BrN2O3
Molecular Weight427.30 g/mol
Exact Mass426.06
IUPAC Name(2S)-6-bromo-N-(2-ethoxyphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
SMILESCCOc1ccccc1NC(=O)c1cn2c3c(cc(Br)cc3c1=O)C[C@@H]2C
InChIInChI=1S/C21H19BrN2O3/c1-3-27-18-7-5-4-6-17(18)23-21(26)16-11-24-12(2)8-13-9-14(22)10-15(19(13)24)20(16)25/h4-7,9-12H,3,8H2,1-2H3,(H,23,26)/t12-/m0/s1
InChIKeyNBBFZFISLGUQHN-LBPRGKRZSA-N
XLogP4.53
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.30
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-N-(2-ethyl-6-methylphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 132667676
(2R)-6-bromo-N-(3,5-dimethylphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 92878983
(2S)-N-(2-bromophenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 92878876
N-(2-ethoxyphenyl)-2-methyl-2,3-dihydroindole-1-carboxamide
CID 108992032
(2R)-N-(3-acetylphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 92878787
(2S)-N-(2-ethoxyphenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 7603014
2,4-diethoxy-N-(2-ethoxyphenyl)benzamide
CID 17340647
N-(2-ethoxyphenyl)-1-methyl-2-oxoquinoline-4-carboxamide
CID 110694536
N-(2-ethoxyphenyl)-2-iodobenzamide
CID 996130
5-bromo-N-(2-ethoxyphenyl)-2-hydrazinylpyridine-3-carboxamide
CID 62236676
5-bromo-2-ethoxy-N-(2-prop-2-enoxyphenyl)benzamide
CID 17098043
2-amino-N-(2-ethoxyphenyl)-5-hydroxybenzamide
CID 107073822

Frequently Asked Questions

What is the IUPAC name of (2S)-6-bromo-N-(2-ethoxyphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide?
The IUPAC name of (2S)-6-bromo-N-(2-ethoxyphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide (CID 92879001) is (2S)-6-bromo-N-(2-ethoxyphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide.
What is the SMILES notation for (2S)-6-bromo-N-(2-ethoxyphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide?
The canonical SMILES for (2S)-6-bromo-N-(2-ethoxyphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide is CCOc1ccccc1NC(=O)c1cn2c3c(cc(Br)cc3c1=O)C[C@@H]2C.
What is the InChIKey of (2S)-6-bromo-N-(2-ethoxyphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide?
The InChIKey is NBBFZFISLGUQHN-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H19BrN2O3/c1-3-27-18-7-5-4-6-17(18)23-21(26)16-11-24-12(2)8-13-9-14(22)10-15(19(13)24)20(16)25/h4-7,9-12H,3,8H2,1-2H3,(H,23,26)/t12-/m0/s1.
What are the key properties of (2S)-6-bromo-N-(2-ethoxyphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide?
(2S)-6-bromo-N-(2-ethoxyphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide has a molecular weight of 427.30 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-bromo-N-(2-ethoxyphenyl)-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide is sourced from PubChem (CID 92879001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).